N-[4-[(1S)-1-(oxane-4-carbonylamino)ethyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide

C23H28N4O3 — CID 155567000

IUPACN-[4-[(1S)-1-(oxane-4-carbonylamino)ethyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide
SMILESC[C@H](NC(=O)C1CCOCC1)c1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1
InChIInChI=1S/C23H28N4O3/c1-16(25-22(28)18-8-11-30-12-9-18)17-4-6-21(7-5-17)26-23(29)27-14-20(15-27)19-3-2-10-24-13-19/h2-7,10,13,16,18,20H,8-9,11-12,14-15H2,1H3,(H,25,28)(H,26,29)/t16-/m0/s1
InChIKeyCFISWPGBDAECTC-INIZCTEOSA-N
MW408.50 g/mol
LogP3.32
Rot. Bonds5

About N-[4-[(1S)-1-(oxane-4-carbonylamino)ethyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide

N-[4-[(1S)-1-(oxane-4-carbonylamino)ethyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide (PubChem CID 155567000) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-[4-[(1S)-1-(oxane-4-carbonylamino)ethyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(1S)-1-(oxane-4-carbonylamino)ethyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide
PubChem CID155567000
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC NameN-[4-[(1S)-1-(oxane-4-carbonylamino)ethyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide
SMILESC[C@H](NC(=O)C1CCOCC1)c1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1
InChIInChI=1S/C23H28N4O3/c1-16(25-22(28)18-8-11-30-12-9-18)17-4-6-21(7-5-17)26-23(29)27-14-20(15-27)19-3-2-10-24-13-19/h2-7,10,13,16,18,20H,8-9,11-12,14-15H2,1H3,(H,25,28)(H,26,29)/t16-/m0/s1
InChIKeyCFISWPGBDAECTC-INIZCTEOSA-N
XLogP3.32
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide
CID 90010961
N-[4-[1-(3-methylpentanoyl)azetidin-3-yl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide
CID 90011322
N-[4-[1-(2-methylcyclopropanecarbonyl)azetidin-3-yl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide
CID 90011224
N-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide
CID 97278305
N-[4-[1-(2-methylpropanoyl)azetidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide
CID 90011030
N-[4-[1-(3-methylbutanoyl)azetidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide
CID 90010905
N-[4-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide
CID 90011465
N-[4-[(3S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide
CID 86288688
N-[4-[(1S)-1-(pyridin-3-ylmethylcarbamoylamino)ethyl]phenyl]cyclopropanecarboxamide
CID 94038983
N-[4-[1-[(2S)-oxolane-2-carbonyl]pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide
CID 90011158
(3S)-1-N-phenyl-3-N-[(1S)-1-(4-phenylphenyl)ethyl]piperidine-1,3-dicarboxamide
CID 41073570
N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]cyclohexanecarboxamide
CID 42951882

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S)-1-(oxane-4-carbonylamino)ethyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide?
The IUPAC name of N-[4-[(1S)-1-(oxane-4-carbonylamino)ethyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide (CID 155567000) is N-[4-[(1S)-1-(oxane-4-carbonylamino)ethyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide.
What is the SMILES notation for N-[4-[(1S)-1-(oxane-4-carbonylamino)ethyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide?
The canonical SMILES for N-[4-[(1S)-1-(oxane-4-carbonylamino)ethyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide is C[C@H](NC(=O)C1CCOCC1)c1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1.
What is the InChIKey of N-[4-[(1S)-1-(oxane-4-carbonylamino)ethyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide?
The InChIKey is CFISWPGBDAECTC-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-16(25-22(28)18-8-11-30-12-9-18)17-4-6-21(7-5-17)26-23(29)27-14-20(15-27)19-3-2-10-24-13-19/h2-7,10,13,16,18,20H,8-9,11-12,14-15H2,1H3,(H,25,28)(H,26,29)/t16-/m0/s1.
What are the key properties of N-[4-[(1S)-1-(oxane-4-carbonylamino)ethyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide?
N-[4-[(1S)-1-(oxane-4-carbonylamino)ethyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S)-1-(oxane-4-carbonylamino)ethyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide is sourced from PubChem (CID 155567000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).